CID 420257

Einecs 251-009-3

Structural Information

Molecular Formula
C12H14NO3
SMILES
CC1=CC2=C(C=C1)OC(=[N+]2CCC(=O)O)C
InChI
InChI=1S/C12H13NO3/c1-8-3-4-11-10(7-8)13(9(2)16-11)6-5-12(14)15/h3-4,7H,5-6H2,1-2H3/p+1
InChIKey
DZXZGQDSKCJIGE-UHFFFAOYSA-O
Compound name
3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.09737 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10465 144.4
[M+Na]+ 243.08659 159.8
[M+NH4]+ 238.13119 153.0
[M+K]+ 259.06053 156.9
[M-H]- 219.09009 148.1
[M+Na-2H]- 241.07204 149.9
[M]+ 220.09682 148.0
[M]- 220.09792 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe